CID 3038037

Quinomycin b

Structural Information

Molecular Formula
C53H68N12O12S2
SMILES
CCC(C)C1C(=O)OCC(C(=O)NC(C(=O)N(C2C(SCC(C(=O)N1C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)CC)NC(=O)C3=NC4=CC=CC=C4N=C3)C)C)SC)C)C)NC(=O)C5=NC6=CC=CC=C6N=C5
InChI
InChI=1S/C53H68N12O12S2/c1-12-27(3)40-51(74)76-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)77-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-79-53(42)78-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)
InChIKey
RDXUWMJKBKETFO-UHFFFAOYSA-N
Compound name
N-[11,24-di(butan-2-yl)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

0
Patents

1128.4521 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.4594 307.3
[M+Na]+ 1151.4413 315.0
[M-H]- 1127.4448 296.4
[M+NH4]+ 1146.4859 305.8
[M+K]+ 1167.4153 281.9
[M+H-H2O]+ 1111.4494 281.0
[M+HCOO]- 1173.4503 305.9
[M+CH3COO]- 1187.4660 307.7
[M+Na-2H]- 1149.4268 309.2
[M]+ 1128.4516 332.0
[M]- 1128.4526 332.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe